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--split options returns weird alpha-beta split #82

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YAY-C opened this issue Jan 17, 2025 · 0 comments
Open

--split options returns weird alpha-beta split #82

YAY-C opened this issue Jan 17, 2025 · 0 comments
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YAY-C commented Jan 17, 2025

.npy output :

<93>NUMPY^A^@v^@{'descr': '<f8', 'fortran_order': False, 'shape': (3, 6, 554), }                                                     

running: python -m qstack.spahm.rho.bond --mol list_water.txt --spin list_water_spins.txt --charge list_water_charges.txt --name tttt --split
at : Q-stack/tests/data

the first dim is the 3 molecules of waters but each of them as 3*2(alpha, beta)=6 vects with UNKNOWN SEQUENCE
TO BE FIXED

@YAY-C YAY-C added the bug Something isn't working label Jan 17, 2025
@YAY-C YAY-C self-assigned this Jan 17, 2025
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